An Improved QSPR Modeling of Hydrocarbon Dipole Moments | Zendy

I.V. Nesterov | Zendy; Andrey A. Toropov | Zendy; Pablo R. Duchowicz | Zendy; Eduardo A. Castro | Zendy

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An Improved QSPR Modeling of Hydrocarbon Dipole Moments

Author(s) -

I.V. Nesterov,

Andrey A. Toropov,

Pablo R. Duchowicz,

Eduardo A. Castro

Publication year - 2004

Publication title -

the scientific world journal

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.453

H-Index - 93

eISSN - 2356-6140

pISSN - 1537-744X

DOI - 10.1100/tsw.2004.193

Subject(s) - dipole , quantitative structure–activity relationship , set (abstract data type) , hydrocarbon , matrix (chemical analysis) , computer science , computational chemistry , biological system , chemistry , organic chemistry , machine learning , chromatography , biology , programming language

Dipole moments of hydrocarbons are not an easy property to model with conventional 2D descriptors. A comparison of the performance of the most commonly used sets of topological descriptors is presented, each set containing descriptors derived from the regular and Detour distance matrix, Electrotopological State Indices, and the basic number of atoms of each type and bonds. Data were taken on a representative set of 35 hydrocarbon dipole moments previously reported and the classical multivariable regression analysis for establishing the models is employed.

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